N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 843951
• Molecular Formular: C20H28N6O3
• Molecular Mass: 400.47472
• Monoisotopic Mass: 400.22228879
• SMILES: n1nc2c(n1CCNC(=O)C1CN(C(=O)CC1)CCN1CCOCC1)cccc2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H28N6O3/c27-19-6-5-16(15-25(19)10-9-24-11-13-29-14-12-24)20(28)21-7-8-26-18-4-2-1-3-17(18)22-23-26/h1-4,16H,5-15H2,(H,21,28)
• InChIKey: NJSGCLLNZOXEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.541382
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.942261
• LogD (pH = 7.4): -0.097049676
• Log P: -0.062401775
• Molar Refractivity: 118.9591 cm^3
• Polarizability: 42.7411 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.55
• LOG S: -1.07
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7